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	hartrees
Energy at 0K	-2613.405401
Energy at 298.15K
HF Energy	-2613.405401
Nuclear repulsion energy	80.152019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3169	3075	3.91	126.96	0.08	0.14
2	A₁	1369	1328	18.85	0.80	0.20	0.33
3	A₁	695	675	18.41	12.16	0.12	0.21
4	B₁	201	195	65.51	0.99	0.75	0.86
5	B₂	3336	3238	1.07	55.69	0.75	0.86
6	B₂	923	896	0.96	0.95	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.496
Br2	0.000	0.371
H3	0.963	-1.997
H4	-0.963	-1.997

	C1	Br2	H3	H4
C1		1.8666	1.0853	1.0853
Br2	1.8666		2.5559	2.5559
H3	1.0853	2.5559		1.9254
H4	1.0853	2.5559	1.9254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.496		Br2	C1	H4	117.496
H3	C1	H4	125.009

All results from a given calculation for CH₂Br (bromomethyl radical)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.284
2	Br	0.298
3	H	-0.291
4	H	-0.291

	x	y	z	Total
	0.000	0.000	-1.001	1.001
CHELPG
AIM
ESP

<r²>	43.379
(<r²>)^1/2	6.586

All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Br (bromomethyl radical)